(4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C27H25F4N3O4 — CID 142502745

About (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

(4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 142502745) has the molecular formula C27H25F4N3O4 and a molecular weight of 531.51 g/mol. Its IUPAC name is (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
• PubChem CID: 142502745
• Molecular Formula: C27H25F4N3O4
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.18
• IUPAC Name: (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
• SMILES: C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2cc(OCCO)ccc2F)C(=O)N1C
• InChI: InChI=1S/C27H25F4N3O4/c1-15-20-5-3-16(26(36)32-13-21-23(30)11-18(28)12-24(21)31)10-25(20)34(27(37)33(15)2)14-17-9-19(38-8-7-35)4-6-22(17)29/h3-6,9-12,15,35H,7-8,13-14H2,1-2H3,(H,32,36)/t15-/m0/s1
• InChIKey: UHQQQEVPDICEBC-HNNXBMFYSA-N
• XLogP: 4.68
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?

The IUPAC name of (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 142502745) is (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

What is the SMILES notation for (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?

The canonical SMILES for (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2cc(OCCO)ccc2F)C(=O)N1C.

What is the InChIKey of (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?

The InChIKey is UHQQQEVPDICEBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H25F4N3O4/c1-15-20-5-3-16(26(36)32-13-21-23(30)11-18(28)12-24(21)31)10-25(20)34(27(37)33(15)2)14-17-9-19(38-8-7-35)4-6-22(17)29/h3-6,9-12,15,35H,7-8,13-14H2,1-2H3,(H,32,36)/t15-/m0/s1.

What are the key properties of (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?

(4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 142502745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).